2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 818974
• 分子式: C13H20N6OS2
• 平均质量: 340.4675
• 单一同位素质量: 340.11400129
• SMILES: s1c(nnc1N)SCC(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C13H20N6OS2/c1-13(2,3)9-5-8(15-16-9)6-19(4)10(20)7-21-12-18-17-11(14)22-12/h5H,6-7H2,1-4H3,(H2,14,17)(H,15,16)
• InChIKey: CZAXLRBLCFSBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)thio]-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.130545
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6021429
• LogD (pH = 7.4): 1.6026996
• Log P: 1.6027069
• 摩尔折射率: 92.1143 cm^3
• 极化性: 33.792397 Å^3
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -2.4
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 6